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Basic Information
CAS No.: 35489-35-1
Name: 3-chloro-2-sulphopropionic acid
Molecular Structure:
Molecular Structure of 35489-35-1 (3-chloro-2-sulphopropionic acid)
Formula: C3H5ClO5S
Molecular Weight: 188.589
Synonyms: 3-Chloro-2-sulfopropionicacid;
EINECS: 252-591-1
Density: 1.831 g/cm3
PSA: 0.00000
LogP: 6.69450
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Synthetic route
79-10-7

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35489-35-1

3-chloro-2-sulfopropionic acid

Conditions
ConditionsYield
With chlorosulfonic acid
Raw Materials
79-10-7
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Specification

The CAS registry number of Propanoic acid,3-chloro-2-sulfo- is 35489-35-1. This chemical is also named as 3-Chloro-2-sulphopropionic acid. Its EINECS registry number is 252-591-1. In addition, its molecular formula is C3H5ClO5S and molecular weight is 188.5868. Its systematic name and IUPAC name are the same which is called 3-chloro-2-sulfopropanoic acid. This chemical's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

Physical properties about Propanoic acid,3-chloro-2-sulfo- are: (1)ACD/LogP: -1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -6.05; (4)ACD/LogD (pH 7.4): -6.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.548; (13)Molar Refractivity: 32.74 cm3; (14)Molar Volume: 102.9 cm3; (15)Surface Tension: 81.1 dyne/cm; (16)Density: 1.831 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(CCl)S(=O)(=O)O
(2)InChI: InChI=1/C3H5ClO5S/c4-1-2(3(5)6)10(7,8)9/h2H,1H2,(H,5,6)(H,7,8,9)
(3)InChIKey: XMHUEFKKTZWDNM-UHFFFAOYAS